2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 391819
• Molecular Formular: C24H33FN2O3
• Molecular Mass: 416.5288232
• Monoisotopic Mass: 416.24752115
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc(c(cc2)F)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1ccc(c(c1)OC)F
• InChI: InChI=1S/C24H33FN2O3/c1-17-18(2)23(29-3)8-6-20(17)15-27-11-10-26(16-21(27)9-12-28)14-19-5-7-22(25)24(13-19)30-4/h5-8,13,21,28H,9-12,14-16H2,1-4H3
• InChIKey: RZSYFHNSQOFIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(4-fluoro-3-methoxyphenyl)methyl]-1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[4-(4-fluoro-3-methoxybenzyl)-1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0987154
• LogD (pH = 7.4): 2.8726816
• Log P: 3.7700622
• Molar Refractivity: 119.3165 cm^3
• Polarizability: 45.807457 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.59
• LOG S: -1.79
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6